Structural, vibrational and electronic properties of the zirconium oxide clusters [n=1–6] are calculated to investigate the changes in, lower and higher state by Density functional theory with the B3LYP exchange-correlation functional using LANL2DZ as the basis set. We optimize several isomers for each size in order to obtain the lowest energy structures and to understand the growth behavior. I...

In the era of increasing effectiveness treatment methods and drugs used in modern neuro-oncology, targeted delivery diagnostic medicinal substances to tumor is great importance. The aim work study silico optimal rational approaches creation nanocontainers for drug delivery. Here we present results DFT simulation molecular electronic structure, as well possible mechanisms formation water-soluble...

The relative stability of hydrogen-bonded of Molybdate-Phosphonic Acid (MPA) complex (1:2) ingas phase has been carried out using Density Functional Theory (DFT) methods. The methods are usedfor calculations are B3LYP, BP86 and B3PW91 that have been studied in two series of basis sets: D95**and 6-31+G(d,p) for hydrogen and oxygen atoms; LANL2DZ for Mo and Phosphorus. Predictedhydrogen-bond geom...

The interaction of Magnesium hydrate at the phosphate oxygen atom of the pyrimidine nucleotides (CMP,UMP,dTMP) were studied at the Hartree-Fock level Theory. We used LANL2DZ basis set for Mg and 6-31g* basis set for atoms.The basis set superposition error (BSSE) begins to converge for used Method/basis set. The gauge-invariant atomic orbital (GIAO) method and the continuous-set-of-gauge-transfo...

ABSTRACT. In this research, theoretical and experimental investigation was performed on the structural spectral data of aminothiophenol isomers. The electronic structure analyses were by density functional theory at B3LYP level with LanL2DZ basis set in gas phase isolated compounds ground state. Potential energy distribution analysis to determine assignments vibration bands. Experimental spectr...

in recent years there has been considerable interest in the structures, energies and thermodynamics of(gan)4 clusters and it is the subject of many experimental and theoretical studies because of theirfundamental importance in chemical and physical process. all calculation of this study is carried outby gaussian 98. geometry optimization for (gan)4 nanocluster are be fulfilled at b3lyp, b1lypan...

a pvc membrane ni(ii) ion selective electrode has been constructed using (1e,2e)-bis(2-aminophenyl)n'1,n'2-dihydroxyethanebis as membrane carrier. the electrode exhibited a goodpotentiometric response for ni(ii) over a wide concentration range 1.0×10-4 to 1.0×10-1m with aslope of 29.4±0.5 mv/decade a and a working ph range of 6.5-9.0. it had a fast response time of≤20s. the best performance was...

a pvc membrane ni(ii) ion selective electrode has been constructed using (1e,2e)-bis(2-aminophenyl)n'1,n'2-dihydroxyethanebis as membrane carrier. the electrode exhibited a goodpotentiometric response for ni(ii) over a wide concentration range 1.0×10-4 to 1.0×10-1m with aslope of 29.4±0.5 mv/decade a and a working ph range of 6.5-9.0. it had a fast response time of≤20s. the best perfo...

In this paper,the molecular geometry for three tautomers of uracil and four tautomers of cytosine has been analyzed. vibrational IR spectra of the tautomers were   investigated at HF and B3LYP level using the AB initio 6-31G* and LANL2DZ basis sets from the program package Gaussian 98 (A.7 Public Domain version). The physico-chemical and biochemical properties of uracil and cytosine are one of...

A PVC membrane Ni(II) ion selective electrode has been constructed using (1E,2E)-bis(2-aminophenyl)N'1,N'2-dihydroxyethanebis as membrane carrier. The electrode exhibited a goodpotentiometric response for Ni(II) over a wide concentration range 1.0×10-4 to 1.0×10-1M with aslope of 29.4±0.5 mV/decade a and a working pH range of 6.5-9.0. It had a fast response time of≤20s. The best performance was...